PC-Compounds ::= { { id { id cid 3352 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, element { cl, cl, s, f, f, f, f, f, f, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 5, 6, 7, 8, 9, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 17, 18, 19, 20, 21, 21, 21, 22, 23 }, aid2 { 19, 20, 10, 17, 25, 24, 24, 24, 25, 25, 25, 12, 15, 16, 18, 16, 29, 30, 26, 19, 20, 17, 18, 26, 22, 23, 22, 23, 24, 27, 28 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, triple, double, single, double, single, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 10, top 17, bottom 25, below -1, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { -7085, 10, -4 }, { -12878, 10, -4 }, { 40127, 10, -4 }, { -57414, 10, -4 }, { -58026, 10, -4 }, { -6057, 10, -3 }, { 40299, 10, -4 }, { 31393, 10, -4 }, { 53085, 10, -4 }, { 50665, 10, -4 }, { 2582, 10, -4 }, { 7671, 10, -4 }, { 8883, 10, -4 }, { 3629, 10, -3 }, { -11116, 10, -4 }, { 12096, 10, -4 }, { 24126, 10, -4 }, { 20791, 10, -4 }, { -16717, 10, -4 }, { -19276, 10, -4 }, { -38631, 10, -4 }, { -30474, 10, -4 }, { -33034, 10, -4 }, { -5334, 10, -3 }, { 41249, 10, -4 }, { 29303, 10, -4 }, { -34815, 10, -4 }, { -39461, 10, -4 }, { 15931, 10, -4 }, { -651, 10, -4 } }, y { { -10266, 10, -4 }, { 16942, 10, -4 }, { -1727, 10, -4 }, { -10947, 10, -4 }, { -10829, 10, -4 }, { 7743, 10, -4 }, { -1638, 10, -3 }, { -26093, 10, -4 }, { -23707, 10, -4 }, { 7302, 10, -4 }, { 5417, 10, -4 }, { 16482, 10, -4 }, { -14081, 10, -4 }, { 34128, 10, -4 }, { 3149, 10, -4 }, { -2549, 10, -4 }, { 3722, 10, -4 }, { 15384, 10, -4 }, { -3996, 10, -4 }, { 8018, 10, -4 }, { -14, 10, -2 }, { -627, 10, -3 }, { 5746, 10, -4 }, { -3831, 10, -4 }, { -17633, 10, -4 }, { 25676, 10, -4 }, { -11843, 10, -4 }, { 9513, 10, -4 }, { -19957, 10, -4 }, { -17478, 10, -4 } }, z { { -23309, 10, -4 }, { 23796, 10, -4 }, { 9346, 10, -4 }, { -11876, 10, -4 }, { 9804, 10, -4 }, { -1217, 10, -4 }, { -12663, 10, -4 }, { 4645, 10, -4 }, { 3375, 10, -4 }, { 3205, 10, -4 }, { 593, 10, -4 }, { -5173, 10, -4 }, { 12631, 10, -4 }, { -11858, 10, -4 }, { 218, 10, -4 }, { 6362, 10, -4 }, { 4216, 10, -4 }, { -2931, 10, -4 }, { -10374, 10, -4 }, { 10431, 10, -4 }, { -543, 10, -4 }, { -10754, 10, -4 }, { 10049, 10, -4 }, { -95, 10, -3 }, { 81, 10, -3 }, { -7833, 10, -4 }, { -19022, 10, -4 }, { 17975, 10, -4 }, { 16974, 10, -4 }, { 13406, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000D1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 636676, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35522, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 16877945996900194496", "12107183 9 17909836431397371161", "12236239 1 18272367581417091769", "12788726 201 17632311080868829553", "13009979 54 18059022674643621152", "13533116 47 18341612641690603936", "13782708 43 17385723612597671827", "14341114 176 18413110550198402499", "15848702 151 18335419045404340750", "17349148 13 17775284954505439397", "17818456 19 17772482191887145872", "17844677 252 18334016073358436981", "1813 80 18339368440343900414", "18222031 100 18336264544630256530", "19784866 240 18410577240747392939", "200 152 18410853265980285041", "20554085 129 18055630866594524560", "20600515 1 16200145538919676361", "20645477 70 18113898290584145328", "21033650 10 16010722586082499558", "21267235 1 18271528598564328306", "23402539 116 16486964112203282661", "23557571 272 15339130034496399648", "23559900 14 18261391182527660841", "25147074 1 18200892694024359264", "266924 1 18271818920630460584", "29717793 49 18411695487644915597", "3004659 81 18201722846719585446", "312423 11 18271822202043243657", "34797466 226 15502672467890983214", "3633792 109 18335410254576853527", "4072396 5 17418375775295559317", "42630746 31 18335700576774892928", "46194498 28 17822289111021342852", "465052 167 18412831274044656415", "474 4 18335703909712024504", "5104073 3 18060421279013877027", "7164475 11 18342178834366127648", "7970288 3 18190737527711705594", "8272917 22 18335140925145456052", "9981440 41 17404850940123566144" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47322, 10, -2 }, { 1195, 10, -2 }, { 246, 10, -2 }, { 162, 10, -2 }, { 807, 10, -2 }, { 56, 10, -2 }, { 1, 10, -1 }, { -36, 10, -1 }, { -13, 10, -2 }, { -383, 10, -2 }, { 44, 10, -2 }, { 25, 10, -2 }, { 24, 10, -2 }, { -194, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 993838, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2723, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 4, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 -0.5", "11 0.59", "12 -0.71", "13 -0.88", "14 -0.56", "15 -0.02", "16 -0.07", "17 0.01", "18 0.31", "19 0.18", "2 -0.18", "20 0.18", "21 -0.14", "22 -0.15", "23 -0.15", "24 1.16", "25 1.21", "26 0.54", "27 0.15", "28 0.15", "29 0.4", "3 0.3", "30 0.4", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 10 acceptor", "1 12 acceptor", "1 13 cation", "1 13 donor", "1 14 acceptor", "5 11 12 16 17 18 rings", "6 15 19 20 21 22 23 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }